Geometry & MOs

Info

ID:	30590
PubChem CID:	841545
Reduced:	SN2O3H16C18 (1)
Stoich.:	AB2C3D16E18 (1)
Weight, g/mol:	340.088164
ΔH_f, kcal/mol:	-57.72
Dipole, Da:	6.31
IP(EA), eV:	-8.82(-1.16)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[(4R)-4-(3,4-dihydroxyphenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone

Drug info:

PubChemData

Smile

CC(=O)C1=C(NC(=S)N[C@H]1C2=CC(=C(C=C2)O)O)C3=CC=CC=C3

DOS

IR

Vibrations